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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002507.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002507
loop_
_publ_author_name
'Finger, L. W.'
'Conrad, P. G.'
_publ_section_title
;
 The crystal structure of "Tetragonal Almandine-Pyrope Phase" (TAPP):
 A reexamination
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1804
_journal_page_last               1807
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'Al1.942 Fe0.49 Mg2.658 O12 Si2.91'
_chemical_name_mineral           TAPP
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.5269
_cell_length_b                   6.5269
_cell_length_c                   18.1835
_cell_volume                     774.625
_exptl_crystal_density_diffrn    3.585
_[local]_cod_chemical_formula_sum_orig 'Si2.91 Al1.942 Fe.49 Mg2.658 O12'
_cod_database_code               9002507
_amcsd_database_code             AMCSD#0002595
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.00468 0.00468 0.00620 0.00000 0.00000 0.00000
Si2 0.00632 0.00533 0.00519 0.00000 0.00000 0.00000
Al2 0.00632 0.00533 0.00519 0.00000 0.00000 0.00000
Fe1 0.00887 0.00887 0.01223 0.00000 0.00000 0.00000
Mg1 0.00887 0.00887 0.01223 0.00000 0.00000 0.00000
Fe2 0.00747 0.00658 0.00536 0.00000 0.00000 0.00000
Al2 0.00747 0.00658 0.00536 0.00000 0.00000 0.00000
Fe3 0.00747 0.00645 0.00704 0.00052 0.00000 0.00000
Mg3 0.00747 0.00645 0.00704 0.00052 0.00000 0.00000
O1 0.00596 0.00835 0.00804 -0.00140 0.00180 0.00180
O2 0.01077 0.00723 0.00972 -0.00088 -0.00066 -0.00066
O3 0.01051 0.00609 0.00821 0.00000 0.00066 0.00066
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 0.50000 0.50000 0.00000 1.00000
Si2 -0.14990 0.25000 0.12500 0.95500
Al2 -0.14990 0.25000 0.12500 0.04500
Fe1 0.00000 0.00000 0.00000 0.21000
Mg1 0.00000 0.00000 0.00000 0.79000
Fe2 0.25990 0.25000 0.12500 0.07400
Al2 0.25990 0.25000 0.12500 0.92600
Fe3 0.00000 0.50000 -0.02296 0.06600
Mg3 0.00000 0.50000 -0.02296 0.93400
O1 0.01870 0.28090 0.05760 1.00000
O2 -0.26140 0.03720 0.10130 1.00000
O3 0.43680 0.29610 0.04680 1.00000